Structural properties of boron carbide nanoparticles: Application of a new set of Stillinger-Weber parameters

Dugan N., ERKOÇ Ş.

COMPUTATIONAL MATERIALS SCIENCE, cilt.50, sa.10, ss.2950-2954, 2011 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 50 Sayı: 10
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1016/j.commatsci.2011.05.012
  • Dergi Adı: COMPUTATIONAL MATERIALS SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.2950-2954
  • Anahtar Kelimeler: Boron-carbide, Genetic algorithms, Atomistic simulations, GEOMETRY OPTIMIZATION, ELECTRONIC-STRUCTURES, CLUSTERS
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

A suitable Stillinger-Weber (SW) potential energy function parameter set is developed for finite boron structures by genetic algorithm and trial error techniques. Boron structure geometries in 7-24 atoms range, calculated by ab initio methods, are taken as the fitting criteria in the parameter set development. This parameter set is used together with another SW parameter set developed for carbon-carbon interactions in order to investigate boron carbide nanoparticles in the form of BxCx where 8 <= x <= 14. In addition,B80C12 nanoparticle structure is investigated using local optimization technique. (C) 2011 Elsevier B.V. All rights reserved.